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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KC2N3 by Materials Project

KC2N3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC2N3 by Materials Project

KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven N3- atoms to form a mixture of distorted edge and face-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.86–3.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC2N3 by Materials Project

KC2N3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to seven N3- atoms to form a mixture of distorted edge and face-sharing KN7 pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.84–3.23 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent K1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NK3C tetrahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.

36 MATERIALS SCIENCE↗